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Showing metabocard for Dimethylpropiothetin (HMDB0251405)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:45:51 UTC
Update Date2021-09-26 23:03:24 UTC
HMDB IDHMDB0251405
Secondary Accession NumbersNone
Metabolite Identification
Common NameDimethylpropiothetin
Descriptiondimethylsulfoniopropionate, also known as dimethylpropiothetin or DMPT, belongs to the class of organic compounds known as carboxylic acid salts. These are ionic derivatives of carboxylic acid. dimethylsulfoniopropionate exists in all living organisms, ranging from bacteria to humans. dimethylsulfoniopropionate has been detected, but not quantified in, several different foods, such as sourdocks (Rumex articus), orange mints (Mentha aquatica), java plums (Syzygium cumini), kumquats (Fortunella), and black chokeberries (Photinia melanocarpa). This could make dimethylsulfoniopropionate a potential biomarker for the consumption of these foods. dimethylsulfoniopropionate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on dimethylsulfoniopropionate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dimethylpropiothetin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dimethylpropiothetin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251405 (Dimethylpropiothetin)

  Mrv1533004241514242D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  CHG  2   2   1   8  -1
M  END
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3D MOL for HMDB0251405 (Dimethylpropiothetin)

HMDB0251405
     RDKit          3D
Dimethylpropiothetin
 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.3118   -1.4765    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697    0.2366    0.5407 S   0  0  0  0  0  3  0  0  0  0  0  0
   -2.3046    1.2212   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596    0.6238   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224   -0.2097    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   -0.0360   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347    0.7596   -1.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206   -0.7488    0.2500 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.5119   -2.0505    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -1.7332   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3084   -1.7054    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898    0.8516   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793    2.2727   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144    1.2192    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    0.3301   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    1.6988   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -1.2817    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    0.0281    1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
M  CHG  2   2   1   8  -1
M  END
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3D SDF for HMDB0251405 (Dimethylpropiothetin)

  Mrv1533004241514242D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  CHG  2   2   1   8  -1
M  END
> <DATABASE_ID>
HMDB0251405

> <DATABASE_NAME>
hmdb

> <SMILES>
C[S+](C)CCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3

> <INCHI_KEY>
DFPOZTRSOAQFIK-UHFFFAOYSA-N

> <FORMULA>
C5H10O2S

> <MOLECULAR_WEIGHT>
134.19

> <EXACT_MASS>
134.040150736

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.906593575690408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(dimethylsulfaniumyl)propanoate

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
-0.4660126282092785

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.280108817359691

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
44.0734

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylsulfoniopropionate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0251405 (Dimethylpropiothetin)

HMDB0251405
     RDKit          3D
Dimethylpropiothetin
 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.3118   -1.4765    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697    0.2366    0.5407 S   0  0  0  0  0  3  0  0  0  0  0  0
   -2.3046    1.2212   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5596    0.6238   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224   -0.2097    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   -0.0360   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347    0.7596   -1.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206   -0.7488    0.2500 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.5119   -2.0505    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -1.7332   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3084   -1.7054    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898    0.8516   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793    2.2727   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144    1.2192    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    0.3301   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    1.6988   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -1.2817    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    0.0281    1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
M  CHG  2   2   1   8  -1
M  END
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PDB for HMDB0251405 (Dimethylpropiothetin)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       0.976   2.104   0.000  0.00  0.00           S+1
HETATM    3  C   UNK     0       0.976   3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0251405 (Dimethylpropiothetin)

COMPND    HMDB0251405
HETATM    1  C1  UNL     1      -1.312  -1.476   0.360  1.00  0.00           C  
HETATM    2  S1  UNL     1      -0.970   0.237   0.541  1.00  0.00           S1+
HETATM    3  C2  UNL     1      -2.305   1.221  -0.069  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.560   0.624  -0.321  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.622  -0.210   0.316  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.955  -0.036  -0.251  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.135   0.760  -1.192  1.00  0.00           O  
HETATM    8  O2  UNL     1       4.021  -0.749   0.250  1.00  0.00           O1-
HETATM    9  H1  UNL     1      -0.512  -2.051   0.871  1.00  0.00           H  
HETATM   10  H2  UNL     1      -1.279  -1.733  -0.736  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.308  -1.705   0.803  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.690   0.852  -1.032  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.979   2.273  -0.204  1.00  0.00           H  
HETATM   14  H6  UNL     1      -3.114   1.219   0.670  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.467   0.330  -1.392  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.747   1.699  -0.303  1.00  0.00           H  
HETATM   17  H9  UNL     1       1.273  -1.282   0.251  1.00  0.00           H  
HETATM   18  H10 UNL     1       1.690   0.028   1.415  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    4
CONECT    3   12   13   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7    7    8
END
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SMILES for HMDB0251405 (Dimethylpropiothetin)

C[S+](C)CCC([O-])=O
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INCHI for HMDB0251405 (Dimethylpropiothetin)

InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC5H10O2S
Average Molecular Weight134.19
Monoisotopic Molecular Weight134.040150736
IUPAC Name3-(dimethylsulfaniumyl)propanoate
Traditional Namedimethylsulfoniopropionate
CAS Registry NumberNot Available
SMILES
C[S+](C)CCC([O-])=O
InChI Identifier
InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3
InChI KeyDFPOZTRSOAQFIK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid salts. These are ionic derivatives of carboxylic acid.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid salts
Alternative Parents
Substituents
  • Carboxylic acid salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030830
KNApSAcK IDC00001355
Chemspider ID22195
KEGG Compound IDC04022
BioCyc IDSS-DIMETHYL-BETA-PROPIOTHETIN
BiGG IDNot Available
Wikipedia LinkDimethylsulfoniopropionate
METLIN IDNot Available
PubChem Compound23736
PDB IDNot Available
ChEBI ID16457
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]